methyl (5E)-9-benzyl-5-hydroxyimino-7,8-dihydro-6H-carbazole-1-carboxylate

C21H20N2O3 — CID 10405460

IUPACmethyl (5E)-9-benzyl-5-hydroxyimino-7,8-dihydro-6H-carbazole-1-carboxylate
SMILESCOC(=O)c1cccc2c3c(n(Cc4ccccc4)c12)CCC/C3=N\O
InChIInChI=1S/C21H20N2O3/c1-26-21(24)16-10-5-9-15-19-17(22-25)11-6-12-18(19)23(20(15)16)13-14-7-3-2-4-8-14/h2-5,7-10,25H,6,11-13H2,1H3/b22-17+
InChIKeyMZMHAKPEHPHLHN-OQKWZONESA-N
MW348.40 g/mol
LogP3.99
Rot. Bonds3

About methyl (5E)-9-benzyl-5-hydroxyimino-7,8-dihydro-6H-carbazole-1-carboxylate

methyl (5E)-9-benzyl-5-hydroxyimino-7,8-dihydro-6H-carbazole-1-carboxylate (PubChem CID 10405460) has the molecular formula C21H20N2O3 and a molecular weight of 348.40 g/mol. Its IUPAC name is methyl (5E)-9-benzyl-5-hydroxyimino-7,8-dihydro-6H-carbazole-1-carboxylate.

Molecular Properties

Compound Namemethyl (5E)-9-benzyl-5-hydroxyimino-7,8-dihydro-6H-carbazole-1-carboxylate
PubChem CID10405460
Molecular FormulaC21H20N2O3
Molecular Weight348.40 g/mol
Exact Mass348.15
IUPAC Namemethyl (5E)-9-benzyl-5-hydroxyimino-7,8-dihydro-6H-carbazole-1-carboxylate
SMILESCOC(=O)c1cccc2c3c(n(Cc4ccccc4)c12)CCC/C3=N\O
InChIInChI=1S/C21H20N2O3/c1-26-21(24)16-10-5-9-15-19-17(22-25)11-6-12-18(19)23(20(15)16)13-14-7-3-2-4-8-14/h2-5,7-10,25H,6,11-13H2,1H3/b22-17+
InChIKeyMZMHAKPEHPHLHN-OQKWZONESA-N
XLogP3.99
TPSA63.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

9-benzyl-5-oxo-7,8-dihydro-6H-carbazole-1-carboxylic acid
CID 44564826
methyl 9-benzyl-4-hydroxyimino-5,6,7,8-tetrahydro-3H-carbazole-1-carboxylate
CID 142922826
methyl 1-benzyl-4,5,6,7-tetrahydrobenzimidazole-2-carboxylate
CID 11414560
methyl 9-[(2-bromophenyl)methyl]-5-oxo-7,8-dihydro-6H-carbazole-4-carboxylate
CID 22740051
methyl 5-(2-aminoethyl)-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-6-carboxylate
CID 83948774
dimethyl 1-benzyl-5-methylpyrrole-2,4-dicarboxylate
CID 11818528
methyl 9-[(3-cyanophenyl)methyl]-8-propyl-5,6,7,8-tetrahydrocarbazole-1-carboxylate
CID 170207345
methyl 6-oxo-9-propan-2-yl-7,8-dihydro-5H-carbazole-1-carboxylate
CID 84613276
methyl 2-benzylindazole-4-carboxylate
CID 90133630
methyl naphthalene-1-carboxylate;dihydrochloride
CID 141115110
4-(carboxymethyl)-2,3-dihydro-1H-cyclopenta[b]indole-5-carboxylic acid
CID 83948271
methyl 3-(2-oxopropyl)-2-phenylmethoxybenzoate
CID 13255232

Frequently Asked Questions

What is the IUPAC name of methyl (5E)-9-benzyl-5-hydroxyimino-7,8-dihydro-6H-carbazole-1-carboxylate?
The IUPAC name of methyl (5E)-9-benzyl-5-hydroxyimino-7,8-dihydro-6H-carbazole-1-carboxylate (CID 10405460) is methyl (5E)-9-benzyl-5-hydroxyimino-7,8-dihydro-6H-carbazole-1-carboxylate.
What is the SMILES notation for methyl (5E)-9-benzyl-5-hydroxyimino-7,8-dihydro-6H-carbazole-1-carboxylate?
The canonical SMILES for methyl (5E)-9-benzyl-5-hydroxyimino-7,8-dihydro-6H-carbazole-1-carboxylate is COC(=O)c1cccc2c3c(n(Cc4ccccc4)c12)CCC/C3=N\O.
What is the InChIKey of methyl (5E)-9-benzyl-5-hydroxyimino-7,8-dihydro-6H-carbazole-1-carboxylate?
The InChIKey is MZMHAKPEHPHLHN-OQKWZONESA-N. The full InChI is InChI=1S/C21H20N2O3/c1-26-21(24)16-10-5-9-15-19-17(22-25)11-6-12-18(19)23(20(15)16)13-14-7-3-2-4-8-14/h2-5,7-10,25H,6,11-13H2,1H3/b22-17+.
What are the key properties of methyl (5E)-9-benzyl-5-hydroxyimino-7,8-dihydro-6H-carbazole-1-carboxylate?
methyl (5E)-9-benzyl-5-hydroxyimino-7,8-dihydro-6H-carbazole-1-carboxylate has a molecular weight of 348.40 g/mol, XLogP of 3.99, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5E)-9-benzyl-5-hydroxyimino-7,8-dihydro-6H-carbazole-1-carboxylate is sourced from PubChem (CID 10405460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).